(3aS,6aS)-5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 423534
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H23ClN2O/c1-20-10-7-13-11-21(12-16(13)20)17(22)18(8-2-9-18)14-3-5-15(19)6-4-14/h3-6,13,16H,2,7-12H2,1H3/t13-,16+/m0/s1
• InChIKey: ZBGUOSNLJSIHET-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07986941
• LogD (pH = 7.4): 1.8397541
• Log P: 2.9079287
• 摩尔折射率: 88.9308 cm^3
• 极化性: 34.83264 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2